2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate

C42H47N7O7S2 — CID 172653566

IUPAC2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCc3ccc(-c4nncnn4)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C42H47N7O7S2/c1-6-48-35-22-20-31(57(51,52)53)25-33(35)41(2,3)37(48)13-9-7-10-14-38-42(4,5)34-26-32(58(54,55)56)21-23-36(34)49(38)24-12-8-11-15-39(50)43-27-29-16-18-30(19-17-29)40-46-44-28-45-47-40/h7,9-10,13-14,16-23,25-26,28H,6,8,11-12,15,24,27H2,1-5H3,(H2-,43,50,51,52,53,54,55,56)
InChIKeyFCBPQVCBXORNDN-UHFFFAOYSA-N
MW826.01 g/mol
LogP6.15
Rot. Bonds15

About 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate

2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate (PubChem CID 172653566) has the molecular formula C42H47N7O7S2 and a molecular weight of 826.01 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate
PubChem CID172653566
Molecular FormulaC42H47N7O7S2
Molecular Weight826.01 g/mol
Exact Mass825.30
IUPAC Name2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCc3ccc(-c4nncnn4)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C42H47N7O7S2/c1-6-48-35-22-20-31(57(51,52)53)25-33(35)41(2,3)37(48)13-9-7-10-14-38-42(4,5)34-26-32(58(54,55)56)21-23-36(34)49(38)24-12-8-11-15-39(50)43-27-29-16-18-30(19-17-29)40-46-44-28-45-47-40/h7,9-10,13-14,16-23,25-26,28H,6,8,11-12,15,24,27H2,1-5H3,(H2-,43,50,51,52,53,54,55,56)
InChIKeyFCBPQVCBXORNDN-UHFFFAOYSA-N
XLogP6.15
TPSA198.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.01
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate with MolForge

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Related Compounds

2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 171369859
3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid
CID 155487615
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172741776
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
CID 76600485
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate?
The IUPAC name of 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate (CID 172653566) is 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate?
The canonical SMILES for 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCc3ccc(-c4nncnn4)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate?
The InChIKey is FCBPQVCBXORNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O7S2/c1-6-48-35-22-20-31(57(51,52)53)25-33(35)41(2,3)37(48)13-9-7-10-14-38-42(4,5)34-26-32(58(54,55)56)21-23-36(34)49(38)24-12-8-11-15-39(50)43-27-29-16-18-30(19-17-29)40-46-44-28-45-47-40/h7,9-10,13-14,16-23,25-26,28H,6,8,11-12,15,24,27H2,1-5H3,(H2-,43,50,51,52,53,54,55,56).
What are the key properties of 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate?
2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate has a molecular weight of 826.01 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate is sourced from PubChem (CID 172653566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).